> Hi all, > > I have some problems with the pressure of my system. When I try to run > equilibrium systems (NVT or NPT), I have got large pressure fluctuations (2 > or 3 orders higher than average value). When I apply shear to the system, the > pressure of the system increases with the increasing shear rate, which is > normal, but the fluctuations don't change much. The following is the actual > results for a (5nm)^3 box. Are these results normal? Or are there any > problems with the simulations? > > Thank you so much! > > NVT: > Energy Average Err.Est. RMSD Tot-Drift > ------------------------------------------------------------------------------- > Pressure 71.1917 1.9 103.261 -3.68971 (bar) > Pres-XX 71.1268 1.7 150.31 -3.3972 (bar) > Pres-XY -0.106214 0.37 94.633 0.382172 (bar) > Pres-XZ 0.182851 0.13 94.6965 0.0525603 (bar) > Pres-YX -0.106214 0.37 94.633 0.382172 (bar) > Pres-YY 70.7725 2.1 150.345 -3.08484 (bar) > Pres-YZ 0.149167 0.42 94.5955 1.01412 (bar) > Pres-ZX 0.182851 0.13 94.6965 0.05256 (bar) > Pres-ZY 0.149166 0.42 94.5955 1.01412 (bar) > Pres-ZZ 71.6759 2.2 150.227 -4.58708 (bar) > > NPT: > Energy Average Err.Est. RMSD Tot-Drift > ------------------------------------------------------------------------------- > Pressure 0.975026 0.042 89.3802 0.0580066 (bar) > Pres-XX 1.93729 0.43 139.974 -0.727682 (bar) > Pres-XY -0.938744 0.65 93.4597 2.31599 (bar) > Pres-XZ 0.00540739 0.51 93.5049 -2.21079 (bar) > Pres-YX -0.938744 0.65 93.4597 2.31599 (bar) > Pres-YY -0.75967 0.61 140.338 0.703514 (bar) > Pres-YZ -0.0475309 0.62 93.4529 0.234715 (bar) > Pres-ZX 0.00540704 0.51 93.5049 -2.21079 (bar) > Pres-ZY -0.0475311 0.62 93.4529 0.234714 (bar) > Pres-ZZ 1.74746 0.47 140.156 0.198188 (bar) > > Shear rate 0.04 1/ns > Energy Average Err.Est. RMSD Tot-Drift > ------------------------------------------------------------------------------- > Pressure 68.7197 0.83 103.185 3.16213 (bar) > Pres-XX 67.9871 0.96 150.379 4.90957 (bar) > Pres-XY -1.87457 0.26 94.606 1.52909 (bar) > Pres-XZ -0.14688 0.24 94.5825 -0.986185 (bar) > Pres-YX -1.87457 0.26 94.606 1.52909 (bar) > Pres-YY 68.7435 0.94 150.28 1.77856 (bar) > Pres-YZ 0.406456 0.32 94.5859 -1.08897 (bar) > Pres-ZX -0.14688 0.24 94.5825 -0.986184 (bar) > Pres-ZY 0.406456 0.32 94.5859 -1.08897 (bar) > Pres-ZZ 69.4285 0.73 150.176 2.79824 (bar) > > Shear rate 52.3 1/ns > Energy Average Err.Est. RMSD Tot-Drift > ------------------------------------------------------------------------------- > Pressure 244.394 1.3 116.824 0.743594 (bar) > Pres-XX -107.921 2.5 198.609 -6.31786 (bar) > Pres-XY -386.103 0.32 101.948 -1.42629 (bar) > Pres-XZ -0.0737284 0.46 100.128 2.03768 (bar) > Pres-YX -386.103 0.32 101.948 -1.42629 (bar) > Pres-YY 459.455 1.1 154.569 3.95874 (bar) > Pres-YZ -0.125439 0.17 95.0531 0.28234 (bar) > Pres-ZX -0.0737286 0.46 100.128 2.03768 (bar) > Pres-ZY -0.125439 0.17 95.0531 0.28234 (bar) > Pres-ZZ 381.649 1.2 152.955 4.5899 (bar) > > Yutian > >
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